GENERAL INFO

Title: 000175665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 1 N 3 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1275.86773563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9749 -0.1935 -1.1241 8.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4259 -116.5283 -119.9335 0.1652 -7.1803 1.7224

JOB |

Energies

Energy Value Units
SCF Done: -1275.86771281 Eh
Zero-point correction 0.225479 Eh
Thermal correction to Energy 0.244022 Eh
Thermal correction to Enthalpy 0.244966 Eh
Thermal correction to Gibbs Free Energy 0.176214 Eh
Sum of electronic and zero-point Energies -1275.642234 Eh
Sum of electronic and thermal Energies -1275.623691 Eh
Sum of electronic and thermal Enthalpies -1275.622747 Eh
Sum of electronic and thermal Free Energies -1275.691498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0059 -0.0277 0.8972 8.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0259 -116.8004 -120.0359 -2.0265 6.1188 1.7972

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